5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide

C17H15N7O2S — CID 91535383

About 5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide

5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide (PubChem CID 91535383) has the molecular formula C17H15N7O2S and a molecular weight of 381.42 g/mol. Its IUPAC name is 5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide
• PubChem CID: 91535383
• Molecular Formula: C17H15N7O2S
• Molecular Weight: 381.42 g/mol
• Exact Mass: 381.10
• IUPAC Name: 5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide
• SMILES: Cc1cc(=O)n(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)[nH]1
• InChI: InChI=1S/C17H15N7O2S/c1-10-5-14(25)24(23-10)17(26)21-12-4-2-3-11(6-12)8-27-16-13-7-20-22-15(13)18-9-19-16/h2-7,9,23H,8H2,1H3,(H,21,26)(H,18,19,20,22)
• InChIKey: OKQQGVHZWNGBRX-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 121.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.42
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide?

The IUPAC name of 5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide (CID 91535383) is 5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide.

What is the SMILES notation for 5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide?

The canonical SMILES for 5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide is Cc1cc(=O)n(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)[nH]1.

What is the InChIKey of 5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide?

The InChIKey is OKQQGVHZWNGBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O2S/c1-10-5-14(25)24(23-10)17(26)21-12-4-2-3-11(6-12)8-27-16-13-7-20-22-15(13)18-9-19-16/h2-7,9,23H,8H2,1H3,(H,21,26)(H,18,19,20,22).

What are the key properties of 5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide?

5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide has a molecular weight of 381.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide is sourced from PubChem (CID 91535383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).